(1R,5R)-6-(1-benzothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 512001
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc4c(c3)cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1cc2c(s1)cccc2
• InChI: InChI=1S/C18H23N3O3S2/c1-19(2)26(23,24)20-10-13-7-8-15(12-20)21(11-13)18(22)17-9-14-5-3-4-6-16(14)25-17/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QAAPAQRTWKYZOJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-benzothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-benzothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1-benzothien-2-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4101377
• LogD (pH = 7.4): 1.4101391
• Log P: 1.4101391
• 摩尔折射率: 102.3658 cm^3
• 极化性: 41.310944 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.32
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1